1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate

C18H22N2O5 — CID 11994067

IUPAC1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate
SMILESCCOC(=O)/C=C/CCC/C(=N/NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-3-25-16(21)13-9-5-8-12-15(18(23)24-2)19-20-17(22)14-10-6-4-7-11-14/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,20,22)/b13-9+,19-15-
InChIKeyYLMZOCVMKDSYDP-FTHJSYOYSA-N
MW346.38 g/mol
LogP2.23
Rot. Bonds9

About 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate

1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate (PubChem CID 11994067) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate
PubChem CID11994067
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate
SMILESCCOC(=O)/C=C/CCC/C(=N/NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C18H22N2O5/c1-3-25-16(21)13-9-5-8-12-15(18(23)24-2)19-20-17(22)14-10-6-4-7-11-14/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,20,22)/b13-9+,19-15-
InChIKeyYLMZOCVMKDSYDP-FTHJSYOYSA-N
XLogP2.23
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 348622
methyl (3Z)-3-(benzoylhydrazinylidene)-2-hexylcyclopentane-1-carboxylate
CID 6103585
Ethyl (benzoylhydrazono)(phenyl)acetate
CID 5655331
ethyl (3Z)-2-ethyl-3-[(3-methylbenzoyl)hydrazinylidene]butanoate
CID 6054754
N'-[1-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)ethylidene]-3-methylbenzohydrazide
CID 135533979
ethyl (2E)-2-(benzoylhydrazinylidene)-3,3,3-trifluoropropanoate
CID 134858691
Butanoic acid, 3-(2,6-difluorobenzoylhydrazino)-2-hydroximino-, ethyl ester
CID 135404100
Ethyl 2-(2-benzoylhydrazono)propanoate
CID 2793559
(Z)-Ethyl 2-(2-benzoylhydrazono)propanoate
CID 5942681
ethyl (2Z)-2-(benzoylhydrazinylidene)propanoate
CID 6376303
methyl (2Z)-2-(benzoylhydrazinylidene)-2-phenylacetate
CID 13431110
2-(4-oxo-3H-phthalazin-1-yl)ethyl acetate
CID 14322326

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate?
The IUPAC name of 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate (CID 11994067) is 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate.
What is the SMILES notation for 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate?
The canonical SMILES for 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate is CCOC(=O)/C=C/CCC/C(=N/NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate?
The InChIKey is YLMZOCVMKDSYDP-FTHJSYOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-25-16(21)13-9-5-8-12-15(18(23)24-2)19-20-17(22)14-10-6-4-7-11-14/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,20,22)/b13-9+,19-15-.
What are the key properties of 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate?
1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate has a molecular weight of 346.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 8-O-methyl (E,7Z)-7-(benzoylhydrazinylidene)oct-2-enedioate is sourced from PubChem (CID 11994067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).